Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: The hydrates of calcium carbonate

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Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: The hydrates of calcium carbonate

The thermodynamics of water incorporation into calcium carbonate to form hydrates has been computed quantum mechanically using density functional theory (DFT). The structure of both the hydrated and the anhydrous phases are accurately reproduced by pure-DFT, hybrid Hartree–Fock/DFT, and DFT-D2 (long...

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Bibliographic Details
Main Authors:	Demichelis, Raffaella, Raiteri, Paolo, Gale, Julian, Dovesi, R.
Format:	Journal Article
Published:	American Chemical Society 2013
Online Access:	http://hdl.handle.net/20.500.11937/33836

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